[butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C37H30F3NO3S2 — CID 57256246

IUPAC[butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCS(Cc1ccc(C#N)cc1)(OS(=O)(=O)C(F)(F)F)c1cccc(-c2c3ccccc3cc3cc4ccccc4cc23)c1
InChIInChI=1S/C37H30F3NO3S2/c1-2-3-19-45(44-46(42,43)37(38,39)40,25-27-17-15-26(24-41)16-18-27)33-13-8-12-31(22-33)36-34-14-7-6-11-30(34)21-32-20-28-9-4-5-10-29(28)23-35(32)36/h4-18,20-23H,2-3,19,25H2,1H3
InChIKeyKXVZXFWJMPJHBC-UHFFFAOYSA-N
MW657.78 g/mol
LogP10.63
Rot. Bonds9

About [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 57256246) has the molecular formula C37H30F3NO3S2 and a molecular weight of 657.78 g/mol. Its IUPAC name is [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID57256246
Molecular FormulaC37H30F3NO3S2
Molecular Weight657.78 g/mol
Exact Mass657.16
IUPAC Name[butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCS(Cc1ccc(C#N)cc1)(OS(=O)(=O)C(F)(F)F)c1cccc(-c2c3ccccc3cc3cc4ccccc4cc23)c1
InChIInChI=1S/C37H30F3NO3S2/c1-2-3-19-45(44-46(42,43)37(38,39)40,25-27-17-15-26(24-41)16-18-27)33-13-8-12-31(22-33)36-34-14-7-6-11-30(34)21-32-20-28-9-4-5-10-29(28)23-35(32)36/h4-18,20-23H,2-3,19,25H2,1H3
InChIKeyKXVZXFWJMPJHBC-UHFFFAOYSA-N
XLogP10.63
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 57256246) is [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is CCCCS(Cc1ccc(C#N)cc1)(OS(=O)(=O)C(F)(F)F)c1cccc(-c2c3ccccc3cc3cc4ccccc4cc23)c1.
What is the InChIKey of [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is KXVZXFWJMPJHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3NO3S2/c1-2-3-19-45(44-46(42,43)37(38,39)40,25-27-17-15-26(24-41)16-18-27)33-13-8-12-31(22-33)36-34-14-7-6-11-30(34)21-32-20-28-9-4-5-10-29(28)23-35(32)36/h4-18,20-23H,2-3,19,25H2,1H3.
What are the key properties of [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 657.78 g/mol, XLogP of 10.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl-[(4-cyanophenyl)methyl]-(3-tetracen-5-ylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 57256246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).